Author Topic: Modelling Ribbon  (Read 2605 times)

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Offline swap700

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Modelling Ribbon
« on: April 1, 2011, 06:38 »
Hi,
I want a bended configuration of GNR, so for a start i use sheet bender script to get a bent sheet and then use  script to passivate the dangling c bonds on the structure, to keep the atoms within the unit cell i have to increase the dimensions of the unit cell (then i transform the structure to center), My question was if i use this structure with increased unit cell, will I be putting strain conditions on the structure ?

Offline Anders Blom

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Re: Modelling Ribbon
« Reply #1 on: April 1, 2011, 09:27 »
It depends - if you kept the fractional coordinates fixed and increased the unit cell, then yes. If you kept Cartesian, then no.

Offline swap700

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Re: Modelling Ribbon
« Reply #2 on: April 1, 2011, 19:25 »
Thank you, for the quick response.